3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.0240 3.3387 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 0.2668 1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -0.6599 -0.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1291 -0.6831 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3615 0.4696 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0729 -0.4291 -0.8254 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8163 1.8128 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 0.9487 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -1.5718 -0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4623 2.0843 -0.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2725 -0.4171 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -1.5989 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 -0.4484 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -1.3124 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 1.1402 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 -2.9824 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 0.0420 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 -1.3600 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 0.5371 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 2.5786 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 1.9786 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -1.6263 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 2.1831 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 -1.3587 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8966 0.0766 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 0.2189 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -1.1711 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -2.5672 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -1.7866 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 0.3183 -2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 -1.4029 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -0.2695 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -2.0666 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -1.3711 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 2.1105 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0075 -3.1072 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 -3.2231 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0633 -3.7303 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 4.0164 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
4.2 InChl
InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3
4.3 InChlKey
ALMYSFNKELLWOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(=O)C=C2C1(C3C(C3(C)C)CC2O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
